Regulation of corundum band gap width by p elements and vacancy co-doping

Veronika M. Zainullina, Michael A. Korotin

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The coherent potential approximation is applied to study the evolution of the electronic structure mainly in the vicinity of the energy gap of pure corundum (α-Al2O3) in dependence on p cation and anion impurities (Si, Ge, Sn, C, and N) and aluminum/oxygen deficiency. The study shows an energy gap reduction due to appearance of new impurity/vacancy peaks at the edges of the energy gap of undoped α-Al2O3, which agrees with experiments for some single impurities. Simultaneously doping with p elements and vacancies of α-Al2O3-based compounds Al2{O2.88C0.06}, {Al1.94Si0.03Ge0.03}{O2.88C0.03N0.06}, and {Al1.90Si0.03Ge0.03Sn0.03}{O2.88C0.03N0.06} with the 1.9 eV energy gap are proposed as new effective materials for applications in photocatalysis and photovoltaic and optical devices.

Original languageEnglish
Article number109357
JournalJournal of Physics and Chemistry of Solids
Volume140
DOIs
Publication statusPublished - May 2020
Externally publishedYes

Keywords

  • Coherent potential approximation
  • Corundum-based compounds
  • Disordered defects
  • Electronic spectrum

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